Basic information
- CAS
82205-00-3- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C- InChIKey
KIADYVOYCQRXRE-IMTRJTTHSA-N- Molecular formula
- C36H58O3
- Average molar mass
- 538.8 g/mol
- Monoisotopic mass
- 538.43859571
Overview
RN given refers to (17beta)-isomer
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-octadecanoate
- IUPAC
- [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
- English name
- estradiol-17-stearate
- Molecular formula
- C36H58O3
- Molecular weight
- 538.84
Names & synonyms
82205-00-3Estradiol-17-stearateEstra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-octadecanoateRefChem:137924estradiol-17beta-stearateEstradiol 17-O-Octadecanoate[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate59G2KR8QBGUNII-59G2KR8QBGSCHEMBL7751687DTXSID4010025483-Hydroxyestra-1(10),2,4-trien-17beta-yl octadecanoate
Show more names
(17)-Estra-1,3,5(10)-triene-3,17-diol 17-OctadecanoateEstra-1,3,5(10)-triene-3,17-diol (17β)-, 17-octadecanoate
17beta-Estra-1,3,5(10)-triene-3,17-diol 17-octadecanoate(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) octadecanoate
Database identifiers
- CAS
82205-00-3
Properties
Computed structural properties
- XLogP
- 13
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 18
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 705
Physicochemical properties
- Melting point
- 94 °C · 94°C
- Boiling point
- 629.7 · 629.7±55.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- pka
- 10.25 · 10.25±0.60(Predicted)
- FDA UNII
- 59 G2KR8QBG · 59G2KR8QBG
Chemistry & industry
Applications
UsesEstradiol 17-O-octadecanoate is one of the estradiol fatty acid esters which are the most potent of the naturally occurring steroidal estrogens.
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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